Displacement Diagrams

Introduction

Displacement Diagrams, also called Deflection Diagrams, Cylinder Projection or linear displays of atomic dislocations from the mean-squares plane, are an excellent way to showcase the conformation of Porphyrinoids. Displacement Diagrams show the Deviation from the mean square plane of the perimeter atoms (e.g. C20N4 for Porphyrin) so they correspond to the out-of-plane distortion of the Macrocycle. The out-of-plane distortion of Macrocycles has been proven to be the reason for many chemical and physical properties. Displacement Diagrams of the various modes are shown here: Modes

Generation of Diagrams

The generation of these diagrams used to be a long process. PorphyStruct generates these diagrams in split seconds which can be exported as publication ready images.

  1. A mean plane is calculated for the perimeter atoms of the macrocycle (excluding H-Atoms, Substituents, Metals, etc).
  2. For each of these atoms the signed distance from the mean plane is calculated - this will be the y axis of the diagram.
  3. For the x coordinates the circle coordinates are calculated (Can be given in Angstrom, Radian or Degrees)
  4. The Coordinates are plotted in a scatter plot and the bonds are drawn be individual lines.

Literature

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